(3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C24H34N6O — CID 162796229

About (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

(3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 162796229) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 162796229
• Molecular Formula: C24H34N6O
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.28
• IUPAC Name: (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: O=C(NCc1cccnc1)[C@@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1
• InChI: InChI=1S/C24H34N6O/c31-24(26-14-19-7-4-9-25-13-19)23-17-29-10-8-20(23)12-22(29)16-30-15-21(27-28-30)11-18-5-2-1-3-6-18/h4,7,9,13,15,18,20,22-23H,1-3,5-6,8,10-12,14,16-17H2,(H,26,31)/t20-,22-,23-/m1/s1
• InChIKey: HAYDXWNACVCRHA-YMPZKCBVSA-N
• XLogP: 2.82
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 162796229) is (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1cccnc1)[C@@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1.

What is the InChIKey of (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is HAYDXWNACVCRHA-YMPZKCBVSA-N. The full InChI is InChI=1S/C24H34N6O/c31-24(26-14-19-7-4-9-25-13-19)23-17-29-10-8-20(23)12-22(29)16-30-15-21(27-28-30)11-18-5-2-1-3-6-18/h4,7,9,13,15,18,20,22-23H,1-3,5-6,8,10-12,14,16-17H2,(H,26,31)/t20-,22-,23-/m1/s1.

What are the key properties of (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 422.58 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 162796229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).